Molecular Dynamics Study of the Solubility of Oxygen in Liquid Pyridine

摘要

The solubility of oxygen in liquid pyridine is estimated using molecular dynamics to evaluate the chemical potential of the gas molecule in the liquid. The Kirkwood charging method is used with empirical potentials that generate reliable equations of state for the pure components and sixth power combining rules to obtain the oxygen-pyridine interactions. The computed value of the solubility is 120 times smaller than the experimental value when combining rule parameters are used. A set of potential parameters that result in the predicted solubility close to the experimental value are not accessible via the usual combining rules.